methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate

C11H8FNO2 — CID 54125963

IUPACmethyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(F)cc1C#N
InChIInChI=1S/C11H8FNO2/c1-15-11(14)5-3-8-2-4-10(12)6-9(8)7-13/h2-6H,1H3
InChIKeyKGKGTGQGWBXCPG-UHFFFAOYSA-N
MW205.19 g/mol
LogP1.88
Rot. Bonds2

About methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate

methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate (PubChem CID 54125963) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
PubChem CID54125963
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Namemethyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(F)cc1C#N
InChIInChI=1S/C11H8FNO2/c1-15-11(14)5-3-8-2-4-10(12)6-9(8)7-13/h2-6H,1H3
InChIKeyKGKGTGQGWBXCPG-UHFFFAOYSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
2-(2-cyanoethenyl)-5-fluorobenzonitrile
CID 169483485
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
N-[4-(2-cyano-4-fluorophenyl)but-3-enyl]acetamide
CID 170488687
methyl 5-cyano-2-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 23076856
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-(5-cyano-2-methylphenyl)prop-2-enoate
CID 118276916
methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
CID 140654578

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate (CID 54125963) is methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate is COC(=O)C=Cc1ccc(F)cc1C#N.
What is the InChIKey of methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate?
The InChIKey is KGKGTGQGWBXCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c1-15-11(14)5-3-8-2-4-10(12)6-9(8)7-13/h2-6H,1H3.
What are the key properties of methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate?
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate has a molecular weight of 205.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 54125963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).